3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C12H19N3O — CID 104880788

IUPAC3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(C3CC3(C)C)no2)CCNC1
InChIInChI=1S/C12H19N3O/c1-11(2)6-8(11)9-14-10(16-15-9)12(3)4-5-13-7-12/h8,13H,4-7H2,1-3H3
InChIKeyLTZMBECFQZYNIJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.83
Rot. Bonds2

About 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 104880788) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID104880788
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(C3CC3(C)C)no2)CCNC1
InChIInChI=1S/C12H19N3O/c1-11(2)6-8(11)9-14-10(16-15-9)12(3)4-5-13-7-12/h8,13H,4-7H2,1-3H3
InChIKeyLTZMBECFQZYNIJ-UHFFFAOYSA-N
XLogP1.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 104880788) is 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(C3CC3(C)C)no2)CCNC1.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is LTZMBECFQZYNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-11(2)6-8(11)9-14-10(16-15-9)12(3)4-5-13-7-12/h8,13H,4-7H2,1-3H3.
What are the key properties of 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 221.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 104880788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).